[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(2-ethyl-3H-benzimidazole-5-carbonyl)amino]carbamate

C49H79N5O15 — CID 56659643

About [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(2-ethyl-3H-benzimidazole-5-carbonyl)amino]carbamate

[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(2-ethyl-3H-benzimidazole-5-carbonyl)amino]carbamate (PubChem CID 56659643) has the molecular formula C49H79N5O15 and a molecular weight of 978.19 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(2-ethyl-3H-benzimidazole-5-carbonyl)amino]carbamate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(2-ethyl-3H-benzimidazole-5-carbonyl)amino]carbamate
• PubChem CID: 56659643
• Molecular Formula: C49H79N5O15
• Molecular Weight: 978.19 g/mol
• Exact Mass: 977.56
• IUPAC Name: [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(2-ethyl-3H-benzimidazole-5-carbonyl)amino]carbamate
• SMILES: CCc1nc2ccc(C(=O)NNC(=O)O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@H](N(C)C)[C@H]5O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]4C)C[C@@]3(C)OC)cc2[nH]1
• InChI: InChI=1S/C49H79N5O15/c1-16-34-49(11,61)40(57)26(5)37(55)24(3)22-47(9,62-14)41(68-45-38(56)33(54(12)13)20-25(4)64-45)27(6)39(28(7)44(59)66-34)67-36-23-48(10,63-15)42(29(8)65-36)69-46(60)53-52-43(58)30-18-19-31-32(21-30)51-35(17-2)50-31/h18-19,21,24-29,33-34,36,38-42,45,56-57,61H,16-17,20,22-23H2,1-15H3,(H,50,51)(H,52,58)(H,53,60)/t24-,25-,26+,27+,28-,29+,33+,34-,36+,38-,39+,40-,41-,42+,45+,47-,48-,49-/m1/s1
• InChIKey: IEIMMEFKZSEPOE-KVJGKWDFSA-N
• XLogP: 3.96
• TPSA: 258.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.19
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(2-ethyl-3H-benzimidazole-5-carbonyl)amino]carbamate?

The IUPAC name of [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(2-ethyl-3H-benzimidazole-5-carbonyl)amino]carbamate (CID 56659643) is [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(2-ethyl-3H-benzimidazole-5-carbonyl)amino]carbamate.

What is the SMILES notation for [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(2-ethyl-3H-benzimidazole-5-carbonyl)amino]carbamate?

The canonical SMILES for [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(2-ethyl-3H-benzimidazole-5-carbonyl)amino]carbamate is CCc1nc2ccc(C(=O)NNC(=O)O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@H](N(C)C)[C@H]5O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]4C)C[C@@]3(C)OC)cc2[nH]1.

What is the InChIKey of [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(2-ethyl-3H-benzimidazole-5-carbonyl)amino]carbamate?

The InChIKey is IEIMMEFKZSEPOE-KVJGKWDFSA-N. The full InChI is InChI=1S/C49H79N5O15/c1-16-34-49(11,61)40(57)26(5)37(55)24(3)22-47(9,62-14)41(68-45-38(56)33(54(12)13)20-25(4)64-45)27(6)39(28(7)44(59)66-34)67-36-23-48(10,63-15)42(29(8)65-36)69-46(60)53-52-43(58)30-18-19-31-32(21-30)51-35(17-2)50-31/h18-19,21,24-29,33-34,36,38-42,45,56-57,61H,16-17,20,22-23H2,1-15H3,(H,50,51)(H,52,58)(H,53,60)/t24-,25-,26+,27+,28-,29+,33+,34-,36+,38-,39+,40-,41-,42+,45+,47-,48-,49-/m1/s1.

What are the key properties of [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(2-ethyl-3H-benzimidazole-5-carbonyl)amino]carbamate?

[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(2-ethyl-3H-benzimidazole-5-carbonyl)amino]carbamate has a molecular weight of 978.19 g/mol, XLogP of 3.96, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(2-ethyl-3H-benzimidazole-5-carbonyl)amino]carbamate is sourced from PubChem (CID 56659643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).